REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1mpz_1_A DATA FIRST_RESID 1 DATA SEQUENCE cTTGPccRQc KLKPAGTTcW KTSLTSHYcT GKScDcPLYP G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 c HA 0.000 4.450 4.570 -0.199 0.000 0.325 1 c C 0.000 174.106 174.090 0.027 0.000 1.270 1 c CA 0.000 56.270 56.329 -0.098 0.000 1.963 1 c CB 0.000 42.488 42.510 -0.037 0.000 2.134 2 T N 7.316 121.884 114.554 0.024 0.000 3.905 2 T HA 0.337 4.751 4.350 0.106 0.000 0.227 2 T C -0.713 174.026 174.700 0.065 0.000 1.055 2 T CA 0.056 62.218 62.100 0.104 0.000 1.607 2 T CB 1.005 70.009 68.868 0.228 0.000 0.781 2 T HN 0.404 8.616 8.240 -0.047 0.000 0.639 3 T N 2.577 117.153 114.554 0.036 0.000 2.732 3 T HA -0.109 4.253 4.350 0.020 0.000 0.261 3 T C 0.403 175.125 174.700 0.037 0.000 1.040 3 T CA 2.289 64.404 62.100 0.026 0.000 1.145 3 T CB 0.656 69.531 68.868 0.012 0.000 0.866 3 T HN 0.054 8.312 8.240 0.029 0.000 0.427 4 G N -0.687 108.138 108.800 0.042 0.000 3.554 4 G HA2 0.126 4.113 3.960 0.045 0.000 0.168 4 G HA3 0.126 4.106 3.960 0.033 0.000 0.168 4 G C -2.463 172.467 174.900 0.050 0.000 1.271 4 G CA 0.426 45.552 45.100 0.042 0.000 1.339 4 G HN -0.615 7.701 8.290 0.044 0.000 0.731 5 P HA 0.206 4.654 4.420 0.047 0.000 0.242 5 P C 0.278 177.608 177.300 0.050 0.000 1.197 5 P CA 0.303 63.428 63.100 0.042 0.000 0.765 5 P CB -0.198 31.520 31.700 0.030 0.000 0.936 6 c N -7.210 111.422 118.600 0.054 0.000 5.885 6 c HA -0.531 4.167 4.570 0.051 -0.097 0.328 6 c C 0.438 174.556 174.090 0.047 0.000 2.433 6 c CA 0.857 57.222 56.329 0.060 0.000 2.197 6 c CB -2.377 40.188 42.510 0.091 0.000 3.236 6 c HN -0.167 7.997 8.230 0.050 0.096 0.260 7 c N 4.873 123.501 118.600 0.047 0.000 2.031 7 c HA -0.324 4.337 4.570 0.033 -0.071 0.424 7 c C 1.473 175.576 174.090 0.022 0.000 1.497 7 c CA 1.918 58.266 56.329 0.032 0.000 1.458 7 c CB -2.911 39.614 42.510 0.026 0.000 2.692 7 c HN 0.569 8.788 8.230 0.055 0.044 0.619 8 R N 3.153 123.664 120.500 0.018 0.000 2.808 8 R HA -0.462 3.883 4.340 0.008 0.000 0.239 8 R C -1.090 175.218 176.300 0.013 0.000 0.762 8 R CA 2.301 58.408 56.100 0.011 0.000 1.729 8 R CB -1.765 28.540 30.300 0.008 0.000 1.223 8 R HN 0.283 8.565 8.270 0.019 0.000 0.569 9 Q N -0.388 119.423 119.800 0.017 0.000 1.879 9 Q HA -0.022 4.324 4.340 0.011 0.000 0.214 9 Q C 0.158 176.168 176.000 0.017 0.000 0.973 9 Q CA 2.059 57.872 55.803 0.016 0.000 0.856 9 Q CB 0.920 29.669 28.738 0.019 0.000 0.907 9 Q HN -0.287 7.821 8.270 0.021 0.175 0.436 10 c N -1.115 117.500 118.600 0.026 0.000 2.572 10 c HA 0.125 4.704 4.570 0.014 0.000 0.428 10 c C -1.421 172.696 174.090 0.045 0.000 1.269 10 c CA -0.633 55.712 56.329 0.026 0.000 1.640 10 c CB -2.935 39.589 42.510 0.024 0.000 1.977 10 c HN 0.164 8.438 8.230 0.033 -0.024 0.571 11 K N 1.598 122.022 120.400 0.041 0.000 2.713 11 K HA 0.147 4.509 4.320 0.071 0.000 0.304 11 K C -1.819 174.804 176.600 0.038 0.000 1.240 11 K CA 0.155 56.475 56.287 0.056 0.000 1.080 11 K CB 0.815 33.356 32.500 0.069 0.000 1.387 11 K HN -0.694 7.530 8.250 0.029 0.043 0.527 12 L N -3.005 118.240 121.223 0.037 0.000 2.693 12 L HA 0.257 4.605 4.340 0.013 0.000 0.235 12 L C -0.324 176.561 176.870 0.024 0.000 1.127 12 L CA -0.181 54.673 54.840 0.022 0.000 0.914 12 L CB 0.143 42.212 42.059 0.017 0.000 1.193 12 L HN 0.039 8.297 8.230 0.045 0.000 0.502 13 K N 0.327 120.756 120.400 0.049 0.000 2.457 13 K HA -0.104 4.264 4.320 0.079 0.000 0.269 13 K C -0.753 175.825 176.600 -0.037 0.000 0.969 13 K CA -0.086 56.233 56.287 0.053 0.000 0.921 13 K CB -0.862 31.733 32.500 0.158 0.000 0.940 13 K HN -0.373 7.866 8.250 0.070 0.053 0.517 14 P HA -0.094 4.281 4.420 -0.074 0.000 0.237 14 P C -1.589 175.589 177.300 -0.203 0.000 1.723 14 P CA -0.642 62.391 63.100 -0.113 0.000 0.882 14 P CB -1.552 30.103 31.700 -0.075 0.000 1.810 15 A N -2.078 120.627 122.820 -0.190 0.000 1.597 15 A HA -0.337 4.032 4.320 -0.147 -0.137 0.206 15 A C -0.564 176.814 177.584 -0.343 0.000 1.281 15 A CA 0.653 52.571 52.037 -0.198 0.000 0.662 15 A CB -0.481 18.439 19.000 -0.133 0.000 1.153 15 A HN 0.047 8.012 8.150 -0.130 0.107 0.200 16 G N 1.426 109.986 108.800 -0.399 0.000 2.754 16 G HA2 0.124 3.759 3.960 -0.541 0.000 0.210 16 G HA3 0.124 3.768 3.960 -0.526 0.000 0.210 16 G C -1.531 173.210 174.900 -0.266 0.000 2.092 16 G CA 0.239 45.065 45.100 -0.457 0.000 0.766 16 G HN 0.384 8.527 8.290 -0.245 0.000 0.745 17 T N -0.793 113.702 114.554 -0.098 0.000 2.665 17 T HA 0.192 4.430 4.350 -0.188 0.000 0.303 17 T C -1.783 172.940 174.700 0.039 0.000 1.334 17 T CA -0.881 61.111 62.100 -0.179 0.000 1.011 17 T CB 2.185 70.632 68.868 -0.701 0.000 1.573 17 T HN -0.575 7.764 8.240 0.165 0.000 0.492 18 T N 3.396 117.957 114.554 0.012 0.000 2.794 18 T HA 0.026 4.376 4.350 0.000 0.000 0.296 18 T C -0.732 173.932 174.700 -0.060 0.000 0.949 18 T CA 1.991 64.090 62.100 -0.002 0.000 1.101 18 T CB 0.467 69.323 68.868 -0.020 0.000 0.905 18 T HN 0.165 8.385 8.240 -0.033 0.000 0.516 19 c N 2.688 121.052 118.600 -0.394 0.000 3.563 19 c HA -0.257 2.394 4.570 -3.197 0.000 0.284 19 c C -0.462 173.296 174.090 -0.554 0.000 1.356 19 c CA 1.024 56.565 56.329 -1.314 0.000 2.166 19 c CB -2.853 39.166 42.510 -0.819 0.000 1.399 19 c HN 0.810 8.859 8.230 -0.301 0.000 0.583 20 W N 0.460 121.693 121.300 -0.112 0.000 3.305 20 W HA -0.088 4.625 4.660 0.089 0.000 0.252 20 W C -0.231 176.545 176.519 0.428 0.000 0.929 20 W CA 1.431 58.890 57.345 0.191 0.000 2.186 20 W CB 1.489 31.050 29.460 0.169 0.000 1.174 20 W HN -0.015 8.512 8.180 0.443 -0.082 0.589 21 K N -2.433 118.352 120.400 0.641 0.000 7.265 21 K HA -0.323 4.087 4.320 0.002 -0.089 0.656 21 K C -0.969 175.618 176.600 -0.023 0.000 2.578 21 K CA 0.877 57.238 56.287 0.124 0.000 1.945 21 K CB -0.850 31.529 32.500 -0.201 0.000 2.193 21 K HN -0.113 8.651 8.250 0.748 -0.065 0.248 22 T N 2.702 117.140 114.554 -0.193 0.000 2.967 22 T HA -0.070 4.249 4.350 -0.052 0.000 0.238 22 T C 0.102 174.742 174.700 -0.100 0.000 1.024 22 T CA 0.727 62.745 62.100 -0.136 0.000 1.234 22 T CB 0.688 69.429 68.868 -0.212 0.000 0.931 22 T HN -0.064 7.990 8.240 -0.310 0.000 0.417 23 S N -0.335 115.307 115.700 -0.097 0.000 4.641 23 S HA 0.011 4.429 4.470 -0.087 0.000 0.041 23 S C -1.399 173.175 174.600 -0.044 0.000 0.861 23 S CA 0.418 58.575 58.200 -0.071 0.000 0.885 23 S CB 0.445 63.612 63.200 -0.056 0.000 0.429 23 S HN 0.003 8.245 8.310 -0.112 0.000 0.797 24 L N -2.340 118.859 121.223 -0.041 0.000 1.967 24 L HA 0.228 4.565 4.340 -0.005 0.000 0.222 24 L C -0.688 176.186 176.870 0.007 0.000 1.189 24 L CA 1.976 56.811 54.840 -0.009 0.000 1.303 24 L CB 1.313 43.375 42.059 0.004 0.000 2.607 24 L HN -0.183 8.010 8.230 -0.063 0.000 0.524 25 T N 0.895 115.449 114.554 -0.001 0.000 3.238 25 T HA 0.102 4.480 4.350 0.047 0.000 0.242 25 T C -1.748 172.966 174.700 0.023 0.000 0.980 25 T CA 1.491 63.612 62.100 0.036 0.000 1.235 25 T CB 1.988 70.907 68.868 0.085 0.000 1.069 25 T HN -0.451 7.769 8.240 -0.034 0.000 0.407 26 S N -3.245 112.430 115.700 -0.041 0.000 2.781 26 S HA -0.181 4.197 4.470 -0.154 0.000 0.861 26 S C -1.132 173.557 174.600 0.148 0.000 0.712 26 S CA 0.478 58.644 58.200 -0.056 0.000 1.587 26 S CB 0.103 63.254 63.200 -0.082 0.000 1.129 26 S HN -0.408 7.829 8.310 -0.122 0.000 0.528 27 H N 5.372 124.570 119.070 0.213 0.000 2.306 27 H HA -0.062 4.584 4.556 0.150 0.000 0.307 27 H C 0.170 175.679 175.328 0.302 0.000 1.061 27 H CA 0.779 56.961 56.048 0.223 0.000 1.359 27 H CB 0.155 30.048 29.762 0.218 0.000 1.407 27 H HN 0.145 8.428 8.280 0.005 0.000 0.517 28 Y N -3.541 116.914 120.300 0.258 0.000 2.922 28 Y HA -0.467 4.421 4.550 0.198 -0.219 0.220 28 Y C -1.041 174.939 175.900 0.133 0.000 1.086 28 Y CA 1.368 59.575 58.100 0.178 0.000 0.937 28 Y CB -3.133 35.404 38.460 0.129 0.000 1.125 28 Y HN -0.201 8.673 8.280 0.827 -0.097 0.514 29 c N -2.578 116.149 118.600 0.211 0.000 2.829 29 c HA -0.123 4.492 4.570 0.075 0.000 0.291 29 c C -2.196 171.928 174.090 0.057 0.000 4.227 29 c CA 0.239 56.635 56.329 0.113 0.000 1.197 29 c CB 1.474 44.057 42.510 0.121 0.000 4.434 29 c HN 0.684 8.963 8.230 0.225 0.086 0.363 30 T N -2.063 112.512 114.554 0.035 0.000 4.880 30 T HA -0.066 4.320 4.350 -0.054 -0.069 0.285 30 T C -0.992 173.697 174.700 -0.019 0.000 1.378 30 T CA 0.956 63.042 62.100 -0.023 0.000 1.155 30 T CB 1.300 70.138 68.868 -0.049 0.000 0.810 30 T HN 0.240 8.512 8.240 0.052 0.000 0.608 31 G N 2.127 110.930 108.800 0.005 0.000 3.269 31 G HA2 -0.340 3.639 3.960 0.014 0.000 0.668 31 G HA3 -0.340 3.617 3.960 -0.004 0.000 0.668 31 G C -1.885 173.013 174.900 -0.003 0.000 1.100 31 G CA 0.385 45.487 45.100 0.003 0.000 0.940 31 G HN -0.599 7.703 8.290 0.020 0.000 0.438 32 K N 2.349 122.751 120.400 0.003 0.000 8.072 32 K HA -0.201 4.119 4.320 -0.000 0.000 0.188 32 K C -1.665 174.937 176.600 0.003 0.000 1.602 32 K CA 0.426 56.713 56.287 -0.001 0.000 0.928 32 K CB -0.378 32.117 32.500 -0.008 0.000 0.359 32 K HN 0.085 8.235 8.250 0.010 0.107 0.417 33 S N 2.470 118.170 115.700 0.000 0.000 2.457 33 S HA 0.190 4.664 4.470 0.006 0.000 0.216 33 S C -1.147 173.456 174.600 0.005 0.000 1.392 33 S CA -0.426 57.776 58.200 0.002 0.000 1.102 33 S CB -0.652 62.547 63.200 -0.002 0.000 1.114 33 S HN 0.072 8.379 8.310 -0.005 0.000 0.484 34 c N 2.251 120.860 118.600 0.015 0.000 3.157 34 c HA 0.243 4.821 4.570 0.012 0.000 0.368 34 c C -1.131 172.975 174.090 0.028 0.000 1.623 34 c CA -1.031 55.311 56.329 0.022 0.000 1.530 34 c CB 4.150 46.682 42.510 0.036 0.000 2.152 34 c HN 0.012 8.253 8.230 0.018 0.000 0.456 35 D N -0.527 119.895 120.400 0.037 0.000 3.710 35 D HA 0.015 4.684 4.640 0.049 0.000 0.274 35 D C -1.910 174.423 176.300 0.056 0.000 1.572 35 D CA 0.647 54.672 54.000 0.042 0.000 0.782 35 D CB 0.299 41.114 40.800 0.025 0.000 1.393 35 D HN 0.226 8.619 8.370 0.039 0.000 0.671 36 c N -0.275 118.377 118.600 0.087 0.000 2.455 36 c HA 0.537 5.175 4.570 0.114 0.000 0.320 36 c C -2.354 171.908 174.090 0.287 0.000 1.226 36 c CA -2.799 53.616 56.329 0.142 0.000 1.569 36 c CB 2.690 45.199 42.510 -0.001 0.000 2.200 36 c HN -0.518 7.769 8.230 0.095 0.000 0.491 37 P HA 0.026 4.577 4.420 0.220 0.000 0.276 37 P C -1.243 176.199 177.300 0.237 0.000 1.264 37 P CA -0.389 62.878 63.100 0.278 0.000 0.769 37 P CB 0.076 31.895 31.700 0.198 0.000 0.840 38 L N 2.411 123.750 121.223 0.192 0.000 2.512 38 L HA 0.332 4.658 4.340 -0.022 0.000 0.247 38 L C -1.654 175.291 176.870 0.125 0.000 1.204 38 L CA -0.637 54.270 54.840 0.111 0.000 1.153 38 L CB -1.541 40.629 42.059 0.184 0.000 1.415 38 L HN -0.185 8.162 8.230 0.196 0.000 0.406 39 Y N 0.594 120.795 120.300 -0.165 0.000 2.022 39 Y HA 0.157 4.632 4.550 -0.126 0.000 0.311 39 Y C -2.843 172.972 175.900 -0.142 0.000 1.182 39 Y CA -1.743 56.282 58.100 -0.124 0.000 1.699 39 Y CB 1.131 39.558 38.460 -0.054 0.000 1.284 39 Y HN -0.692 7.434 8.280 -0.194 0.038 0.377 40 P HA 0.251 4.376 4.420 -0.492 0.000 0.276 40 P C -0.743 176.178 177.300 -0.632 0.000 1.253 40 P CA 0.309 63.106 63.100 -0.506 0.000 0.766 40 P CB -0.075 31.428 31.700 -0.329 0.000 0.845 41 G N 0.000 108.415 108.800 -0.641 0.000 0.000 41 G HA2 0.000 nan 3.960 nan 0.000 0.000 41 G HA3 0.000 3.572 3.960 -0.647 0.000 0.000 41 G CA 0.000 44.816 45.100 -0.473 0.000 0.000 41 G HN 0.000 7.968 8.290 -0.536 0.000 0.000